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	hartrees
Energy at 0K	-278.344591
Energy at 298.15K
HF Energy	-278.344591
Nuclear repulsion energy	132.535528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3160	3160	12.91	35.58	0.69	0.82
2	A'	3084	3084	34.10	117.49	0.20	0.33
3	A'	3070	3070	2.94	144.81	0.01	0.01
4	A'	1491	1491	5.69	4.18	0.75	0.86
5	A'	1443	1443	66.78	0.64	0.41	0.58
6	A'	1396	1396	1.90	0.73	0.46	0.63
7	A'	1170	1170	56.91	2.95	0.12	0.21
8	A'	1152	1152	80.94	2.91	0.65	0.79
9	A'	881	881	7.07	6.79	0.12	0.21
10	A'	575	575	5.16	0.84	0.26	0.41
11	A'	472	472	12.24	0.84	0.57	0.72
12	A"	3158	3158	8.59	47.10	0.75	0.86
13	A"	1492	1492	1.07	3.02	0.75	0.86
14	A"	1390	1390	18.35	3.60	0.75	0.86
15	A"	1154	1154	157.20	1.89	0.75	0.86
16	A"	956	956	74.89	2.28	0.75	0.86
17	A"	388	388	0.25	0.37	0.75	0.86
18	A"	231	231	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.163	0.000
C2	-0.898	1.039	0.000
H3	1.265	0.712	0.000
F4	0.321	-0.649	1.095
F5	0.321	-0.649	-1.095
H6	-1.792	0.418	0.000
H7	-0.896	1.670	0.887
H8	-0.896	1.670	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5013	1.0919	1.3629	1.3629	2.1282	2.1311	2.1311
C2	1.5013		2.1870	2.3526	2.3526	1.0886	1.0883	1.0883
H3	1.0919	2.1870		1.9854	1.9854	3.0705	2.5248	2.5248
F4	1.3629	2.3526	1.9854		2.1895	2.6080	2.6279	3.2845
F5	1.3629	2.3526	1.9854	2.1895		2.6080	3.2845	2.6279
H6	2.1282	1.0886	3.0705	2.6080	2.6080		1.7764	1.7764
H7	2.1311	1.0883	2.5248	2.6279	3.2845	1.7764		1.7732
H8	2.1311	1.0883	2.5248	3.2845	2.6279	1.7764	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.485	C1	C2	H7	109.735
C1	C2	H8	109.735	C2	C1	H3	114.064
C2	C1	F4	110.354	C2	C1	F5	110.354
H3	C1	F4	107.442	H3	C1	F5	107.442
F4	C1	F5	106.879	H6	C2	H7	109.380
H6	C2	H8	109.380	H7	C2	H8	109.111

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	1.545
2	C	-1.699
3	H	0.750
4	F	-0.872
5	F	-0.872
6	H	0.259
7	H	0.444
8	H	0.444

	x	y	z	Total
	-0.354	2.233	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	4.370	-0.184	0.000
y	-0.184	4.404	0.000
z	0.000	0.000	4.372

<r²>	71.855
(<r²>)^1/2	8.477

All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)